(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

C51H58FN7O8S — CID 174206165

IUPAC(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)O)C[C@@H]7C)CC6)nc(C(COC6CCCCO6)(OC6CC6)c6cccc(F)c6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C51H58FN7O8S/c1-32-11-16-40(17-12-32)68(63,64)59-24-21-41-43(30-55(4)48(60)46(41)59)35-13-18-44-42(26-35)47(51(67-39-14-15-39,36-8-7-9-37(52)27-36)31-66-45-10-5-6-25-65-45)54-49(53-44)56-22-19-38(20-23-56)57-28-34(3)58(50(61)62)29-33(57)2/h7-9,11-13,16-18,21,24,26-27,30,33-34,38-39,45H,5-6,10,14-15,19-20,22-23,25,28-29,31H2,1-4H3,(H,61,62)/t33-,34+,45?,51?/m0/s1
InChIKeyJGGBJSOXAJUIIW-KAQMENRMSA-N
MW948.13 g/mol
LogP7.64
Rot. Bonds12

About (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 174206165) has the molecular formula C51H58FN7O8S and a molecular weight of 948.13 g/mol. Its IUPAC name is (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID174206165
Molecular FormulaC51H58FN7O8S
Molecular Weight948.13 g/mol
Exact Mass947.41
IUPAC Name(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)O)C[C@@H]7C)CC6)nc(C(COC6CCCCO6)(OC6CC6)c6cccc(F)c6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C51H58FN7O8S/c1-32-11-16-40(17-12-32)68(63,64)59-24-21-41-43(30-55(4)48(60)46(41)59)35-13-18-44-42(26-35)47(51(67-39-14-15-39,36-8-7-9-37(52)27-36)31-66-45-10-5-6-25-65-45)54-49(53-44)56-22-19-38(20-23-56)57-28-34(3)58(50(61)62)29-33(57)2/h7-9,11-13,16-18,21,24,26-27,30,33-34,38-39,45H,5-6,10,14-15,19-20,22-23,25,28-29,31H2,1-4H3,(H,61,62)/t33-,34+,45?,51?/m0/s1
InChIKeyJGGBJSOXAJUIIW-KAQMENRMSA-N
XLogP7.64
TPSA161.56 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.13
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 174206165) is (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)O)C[C@@H]7C)CC6)nc(C(COC6CCCCO6)(OC6CC6)c6cccc(F)c6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is JGGBJSOXAJUIIW-KAQMENRMSA-N. The full InChI is InChI=1S/C51H58FN7O8S/c1-32-11-16-40(17-12-32)68(63,64)59-24-21-41-43(30-55(4)48(60)46(41)59)35-13-18-44-42(26-35)47(51(67-39-14-15-39,36-8-7-9-37(52)27-36)31-66-45-10-5-6-25-65-45)54-49(53-44)56-22-19-38(20-23-56)57-28-34(3)58(50(61)62)29-33(57)2/h7-9,11-13,16-18,21,24,26-27,30,33-34,38-39,45H,5-6,10,14-15,19-20,22-23,25,28-29,31H2,1-4H3,(H,61,62)/t33-,34+,45?,51?/m0/s1.
What are the key properties of (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 948.13 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174206165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).